PubChemLite - 7-hydroxyefavirenz-glucuronide (C20H17ClF3NO9)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@]2(C3=CC(=C(C=C3NC(=O)O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl)C(F)(F)F

InChI

InChI=1S/C20H17ClF3NO9/c21-9-5-8-10(25-18(31)34-19(8,20(22,23)24)4-3-7-1-2-7)6-11(9)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12?,13?,14?,15?,17?,19-/m0/s1

InChIKey

BQLVNDDLDQZWTI-JGUZVMMMSA-N

Compound name

6-[[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	508.06166	191.5
[M+Na]+	530.04360	206.2
[M-H]-	506.04710	192.2
[M+NH4]+	525.08820	192.3
[M+K]+	546.01754	197.9
[M+H-H2O]+	490.05164	181.8
[M+HCOO]-	552.05258	187.0
[M+CH3COO]-	566.06823	233.4
[M+Na-2H]-	528.02905	192.2
[M]+	507.05383	188.7
[M]-	507.05493	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.06166

191.5

[M+Na]+

530.04360

206.2

[M-H]-

506.04710

192.2

[M+NH4]+

525.08820

192.3

[M+K]+

546.01754

197.9

[M+H-H2O]+

490.05164

181.8

[M+HCOO]-

552.05258

187.0

[M+CH3COO]-

566.06823

233.4

[M+Na-2H]-

528.02905

192.2

[M]+

507.05383

188.7

[M]-

507.05493

188.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

7-hydroxyefavirenz-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe